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ENAMINE-ZINC03331201

 MMsINC code: MMs01376800
Type: Neutral
Formula: C27H29NO6S
SMILES:   S(Oc1ccccc1C(OCC(=O)NC(CCc1ccccc1)C)=O)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C27H29NO6S/c1-19-13-14-20(2)25(17-19)35(31,32)34-24-12-8-7-11-23(24)27(30)33-18-26(29)28-21(3)15-16-22-9-5-4-6-10-22/h4-14,17,21H,15-16,18H2,1-3H3,(H,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.596 g/mol  logS: -7.02925  SlogP: 4.36541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037711  Sterimol/B1: 2.97931  Sterimol/B2: 5.09761  Sterimol/B3: 5.44737
  Sterimol/B4: 5.94481  Sterimol/L: 22.7866 
 
 Surface and Volume Properties
  Accessible surface: 815.846  Positive charged surface: 468.584  Negative charged surface: 347.262  Volume: 464.125
  Hydrophobic surface: 683.152  Hydrophilic surface: 132.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.